3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-2.7194 2.7963 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7165 -1.1515 0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0187 -3.1816 -0.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8588 0.0950 2.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5785 2.8455 -1.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 1.3108 -2.2535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 0.8766 0.0331 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5505 -0.2766 -0.8052 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9921 -0.4122 -0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2137 0.4256 0.6592 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2518 0.4443 0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1013 1.6026 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 1.7960 0.7752 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8340 0.4225 0.4089 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9680 -0.4849 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 -1.7203 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1631 -1.1401 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0518 1.6906 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 -0.6261 -0.2604 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1780 0.7535 -0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0063 1.8626 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 -1.0628 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6640 -1.7956 -0.9125 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8167 0.4007 -2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5534 1.4501 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -1.1526 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 -0.3934 1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 -1.7361 0.7294 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3555 0.9508 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5082 1.3032 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7126 0.6271 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1490 -0.4613 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5212 -1.7712 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 1.6366 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3389 -3.0991 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 -2.8248 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 -1.0919 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9901 -0.2008 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6526 2.5771 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0934 1.0335 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0433 2.2019 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 -2.3225 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7557 -2.2326 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 -0.6937 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4952 -2.1818 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 2.4652 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6587 2.1449 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8415 -0.9626 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 1.5364 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 2.8677 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 1.9945 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0683 -1.6346 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 -1.4298 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8706 1.4864 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7571 0.0780 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 0.1517 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 2.4181 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7180 0.8601 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 -1.7682 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 0.1708 2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 -1.3328 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 -0.6573 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -1.4660 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4504 0.9117 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0635 1.9839 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5873 1.3908 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3989 0.9112 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1154 2.3234 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1493 1.5780 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1678 0.4171 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 3.6068 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8535 -0.2064 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2440 -0.5229 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9454 -0.8436 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6355 -3.6213 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 -3.4350 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 -3.0592 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 -3.8650 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1943 0.4203 3.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8689 -3.7781 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3699 -2.7569 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4718 3.4323 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 71 1 0 0 0 0
2 22 1 0 0 0 0
2 74 1 0 0 0 0
3 23 1 0 0 0 0
3 75 1 0 0 0 0
4 29 1 0 0 0 0
4 79 1 0 0 0 0
5 34 1 0 0 0 0
5 82 1 0 0 0 0
6 34 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 26 2 0 0 0 0
16 23 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 26 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 31 1 0 0 0 0
20 34 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 33 1 0 0 0 0
28 35 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 32 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 36 2 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,17,19-24,31-34H,1,8-15H2,2-6H3,(H,35,36)/t17-,19+,20+,21+,22-,23+,24-,26+,27-,28+,29+,30-/m0/s1
4.3 InChlKey
SFVOHAIMNZSMBM-DNNZXCGWSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(C[C@H]([C@@H]([C@@]([C@@H]5[C@@H](C[C@]4([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)C)O)(C)CO)O)O)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
